[gmx-users] Error while using grompp

[Johnny Lu]

the verlet cutoff scheme seems more important for benchmarking and finding
bottlenecks.
I guess many people use verlet instead of group cut-off scheme now.

On Thu, Sep 3, 2015 at 10:59 AM, Sabyasachi Sahoo <ssahoo.iisc at gmail.com>
wrote:

> Thanks a lot!
>
> On Thu, Sep 3, 2015 at 8:13 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Some of the default behaviour of GROMACS has changed since I wrote that
> > tutorial, and I haven't updated it, sorry. You can add "cutoff-scheme =
> > Group" to em.mdp, as a workaround
> >
> > Mark
> >
> > On Thu, Sep 3, 2015 at 4:36 PM Sabyasachi Sahoo <ssahoo.iisc at gmail.com>
> > wrote:
> >
> > > Dear users,
> > > I am trying to go through all the steps given in tutorial "
> > >
> > >
> >
> http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/Topology_preparation%2c_%22What's_in_a_log_file%22%2c_basic_performance_improvements%3a_Mark_Abraham%2c_Session_1A
> > > "
> > > and the moment I enter the command:
> > >
> > > grompp -f em
> > >
> > > I get the following error:
> > >
> > > ERROR 1 [file mdout.mdp]:
> > > With Verlet lists only full pbc or pbc=xy with walls is supported
> > >
> > > Has this error got something to do with the way I built my Gromacs? Any
> > > help por insight to the matter is appreciated!
> > > Thanks in advance!
> > > --
> > > Yours sincerely,
> > > Saby
> > > --
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>
>
> --
> Yours sincerely,
> Sabyasachi Sahoo
> M. Tech - Computational Science
> Supercomputer Education & Research Center
> Indian Institute of Science - Bangalore
> --
> Gromacs Users mailing list
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